Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 4Nov2005 Co 2 The Pseudo was generated with a Fully-Relativistic Calculation -1 1.7000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 4S 1 0 1.00 2.20000000000 2.50000000000 -0.33855297011 4S 1 0 0.00 2.20000000000 2.50000000000 -0.06831336257 4P 2 1 0.00 2.40000000000 2.60000000000 -0.06564055631 4P 2 1 0.00 2.40000000000 2.60000000000 -0.33727583802 4P 2 1 0.00 2.40000000000 2.60000000000 -0.32443820910 4P 2 1 0.00 2.40000000000 2.60000000000 0.10000000000 3D 3 2 4.00 1.50000000000 2.10000000000 -0.33733396598 3D 3 2 0.00 1.50000000000 2.10000000000 -0.43000000000 3D 3 2 4.00 1.50000000000 2.10000000000 -0.32449570554 3D 3 2 0.00 1.50000000000 2.10000000000 -0.43000000000 0 Version Number Co Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -56.86244440661 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1193 Number of points in mesh 5 10 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 1.00 4P 1 0.00 4P 1 0.00 3D 2 4.00 3D 2 4.00 3.37734061316E-05 3.41982232840E-05 3.46283839784E-05 3.50639554282E-05 3.55050056924E-05 3.59516036859E-05 3.64038191907E-05 3.68617228663E-05 3.73253862611E-05 3.77948818234E-05 3.82702829129E-05 3.87516638119E-05 3.92390997373E-05 3.97326668519E-05 4.02324422764E-05 4.07385041020E-05 4.12509314017E-05 4.17698042433E-05 4.22952037018E-05 4.28272118720E-05 4.33659118812E-05 4.39113879023E-05 4.44637251671E-05 4.50230099794E-05 4.55893297286E-05 4.61627729034E-05 4.67434291054E-05 4.73313890632E-05 4.79267446469E-05 4.85295888819E-05 4.91400159640E-05 4.97581212735E-05 5.03840013907E-05 5.10177541106E-05 5.16594784584E-05 5.23092747048E-05 5.29672443818E-05 5.36334902985E-05 5.43081165571E-05 5.49912285695E-05 5.56829330732E-05 5.63833381485E-05 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-5.20017206363E+00 -5.39055713700E+00 -5.58768953921E+00 -5.79178946146E+00 -6.00309235581E+00 -6.22183154025E+00 -6.44825302281E+00 -6.68260669617E+00 -6.92515295080E+00 -7.17615156680E+00 -7.43587944883E+00 -7.70461314839E+00 -7.98264017162E+00 -8.27025330155E+00 -8.56775322882E+00 -8.87545189309E+00 -9.19366095888E+00 -9.52270767892E+00 -9.86292171121E+00 -1.02146416754E+01 -1.05782143543E+01 -1.09539950412E+01 -1.13423415632E+01 -1.17436267774E+01 -1.21582226206E+01 -1.25865152638E+01 -1.30288925098E+01 -1.34857526186E+01 -1.39574981892E+01 -1.44445390195E+01 -1.49472905066E+01 -1.54661745165E+01 -1.60016172806E+01 -1.65540503516E+01 -1.71239099074E+01 -1.77116353110E+01 -1.83176692887E+01 -1.89424589287E+01 -1.95864501173E+01 -2.02500926777E+01 -2.09338351754E+01 -2.16381260930E+01 -2.23634119226E+01 -2.31101369448E+01 -2.38787401054E+01 -2.46696572400E+01 -2.54833149890E+01 -2.63201336659E+01 -2.71805229787E+01 -2.80648804144E+01 -2.89735910759E+01 -2.99070238412E+01 -3.08655296239E+01 -3.18494397806E+01 -3.28590626142E+01 -3.38946817637E+01 -3.49565520404E+01 -3.60448978744E+01 -3.71599089465E+01 -3.83017375882E+01 -3.94704945336E+01 -4.06662457815E+01 -4.18890077812E+01 -4.31387441169E+01 -4.44153598785E+01 -4.57186981914E+01 -4.70485342758E+01 -4.84045704880E+01 -4.97864312445E+01 -5.11936568477E+01 -5.26256976007E+01 -5.40819076356E+01 -5.55615384803E+01 -5.70637322998E+01 -5.85875145085E+01 -6.01317872202E+01 -6.16953211120E+01 -6.32767480703E+01 -6.48745531323E+01 -6.64870663951E+01 -6.81124546924E+01 -6.97487130498E+01 -7.13936563572E+01 -7.30449103228E+01 -7.46999030652E+01 -7.63558561478E+01 -7.80097758942E+01 -7.96584449735E+01 -8.12984135467E+01 -8.29259914051E+01 -8.45372398650E+01 -8.61279640741E+01 -8.76937062191E+01 -8.92297389071E+01 -9.07310592558E+01 -9.21923842870E+01 -9.36081465460E+01 -9.49724916410E+01 -9.62792762900E+01 -9.75220685403E+01 -9.86941490394E+01 -9.97885144672E+01 -1.00797883006E+02 -1.01714701903E+02 -1.02531157794E+02 -1.03239189657E+02 -1.03830504660E+02 -1.04296597747E+02 -1.04628774288E+02 -1.04818176951E+02 -1.04855816804E+02 -1.04732608441E+02 -1.04439410501E+02 -1.03967070889E+02 -1.03306477388E+02 -1.02448614317E+02 -1.01384624422E+02 -1.00105877849E+02 -9.86040467899E+01 -9.68711872013E+01 -9.48998270312E+01 -9.26830614223E+01 -9.02146548042E+01 -8.74891497337E+01 -8.45019826429E+01 -8.12496058153E+01 -7.77296157940E+01 -7.39408874182E+01 -6.98837128203E+01 -6.55599449815E+01 -6.09731445504E+01 -5.61287289076E+01 -5.10341223903E+01 -4.56989054810E+01 -4.01349617979E+01 -3.43566206194E+01 -2.83807919222E+01 -2.22270925251E+01 -1.59179590470E+01 -9.47874515020E+00 -2.93779923369E+00 3.67348158834E+00 1.03206252821E+01 1.69660914691E+01 2.35693155038E+01 3.00867955147E+01 3.64722281850E+01 4.26766987898E+01 4.86489320242E+01 5.43356097354E+01 5.96817618275E+01 6.46312371863E+01 6.91272606249E+01 7.31130825989E+01 7.65327271645E+01 7.93318446317E+01 8.14586733208E+01 8.28651154538E+01 8.35079308337E+01 8.33500506823E+01 8.23620135884E+01 8.05235232256E+01 7.78251264794E+01 7.42700085169E+01 6.98758988441E+01 6.46781662148E+01 5.87340684943E+01 5.21203839488E+01 4.49341135079E+01 3.72942385976E+01 2.93434525479E+01 2.12498339206E+01 1.32084254115E+01 5.44267694096E+00 -1.79429408137E+00 -8.21867739434E+00 -1.35152400342E+01 -1.73369284109E+01 -1.93051390342E+01 -1.90081257948E+01 -1.60229445245E+01 -9.71500840866E+00 -1.20534081300E+00 1.18181630186E-01 -1.29935478225E-02 5.31874153617E-05 -1.20130386228E-03 -1.04023256543E-03 -1.02165890300E-03 -9.90951573983E-04 -9.63272491148E-04 -9.36974694958E-04 -9.12053424562E-04 1.50 2.10 3D 15 Number of nonzero Dij 1 1 3.66249117617E-01 1 2 -3.57987239920E-01 2 2 3.50313100742E-01 3 3 5.73328906276E-02 3 4 7.64255936867E-02 4 4 1.01854108265E-01 5 5 5.70417268901E-02 5 6 7.73831187596E-02 6 6 1.04946172204E-01 7 7 3.20372850795E+00 7 8 2.52466075209E+00 8 8 1.98927320663E+00 9 9 3.17303239162E+00 9 10 2.46387552807E+00 10 10 1.91288129537E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.00657999294E-01 Q_int 1.26913401400E-10 1.30126229420E-10 1.33420390567E-10 1.36797943798E-10 1.40261000195E-10 1.43811724280E-10 1.47452335370E-10 1.51185108968E-10 1.55012378176E-10 1.58936535163E-10 1.62960032655E-10 1.67085385469E-10 1.71315172083E-10 1.75652036252E-10 1.80098688657E-10 1.84657908601E-10 1.89332545743E-10 1.94125521885E-10 1.99039832791E-10 2.04078550067E-10 2.09244823073E-10 2.14541880899E-10 2.19973034378E-10 2.25541678157E-10 2.31251292819E-10 2.37105447059E-10 2.43107799914E-10 2.49262103049E-10 2.55572203103E-10 2.62042044094E-10 2.68675669883E-10 2.75477226701E-10 2.82450965742E-10 2.89601245819E-10 2.96932536090E-10 3.04449418849E-10 3.12156592392E-10 3.20058873953E-10 3.28161202713E-10 3.36468642892E-10 3.44986386908E-10 3.53719758630E-10 3.62674216696E-10 3.71855357935E-10 3.81268920857E-10 3.90920789244E-10 4.00816995828E-10 4.10963726059E-10 4.21367321971E-10 4.32034286150E-10 4.42971285794E-10 4.54185156883E-10 4.65682908449E-10 4.77471726961E-10 4.89558980811E-10 5.01952224926E-10 5.14659205484E-10 5.27687864760E-10 5.41046346088E-10 5.54742998952E-10 5.68786384204E-10 5.83185279413E-10 5.97948684357E-10 6.13085826640E-10 6.28606167467E-10 6.44519407554E-10 6.60835493190E-10 6.77564622457E-10 6.94717251602E-10 7.12304101573E-10 7.30336164720E-10 7.48824711667E-10 7.67781298352E-10 7.87217773254E-10 8.07146284800E-10 8.27579288953E-10 8.48529557001E-10 8.70010183538E-10 8.92034594649E-10 9.14616556303E-10 9.37770182955E-10 9.61509946369E-10 9.85850684662E-10 1.01080761158E-09 1.03639632602E-09 1.06263282173E-09 1.08953349738E-09 1.11711516677E-09 1.14539506931E-09 1.17439088086E-09 1.20412072475E-09 1.23460318306E-09 1.26585730834E-09 1.29790263540E-09 1.33075919361E-09 1.36444751938E-09 1.39898866899E-09 1.43440423176E-09 1.47071634358E-09 1.50794770067E-09 1.54612157382E-09 1.58526182294E-09 1.62539291192E-09 1.66653992401E-09 1.70872857738E-09 1.75198524131E-09 1.79633695260E-09 1.84181143248E-09 1.88843710396E-09 1.93624310958E-09 1.98525932963E-09 2.03551640080E-09 2.08704573537E-09 2.13987954083E-09 2.19405083998E-09 2.24959349162E-09 2.30654221168E-09 2.36493259492E-09 2.42480113719E-09 2.48618525825E-09 2.54912332511E-09 2.61365467608E-09 2.67981964529E-09 2.74765958796E-09 2.81721690620E-09 2.88853507555E-09 2.96165867213E-09 3.03663340049E-09 3.11350612222E-09 3.19232488520E-09 3.27313895366E-09 3.35599883893E-09 3.44095633107E-09 3.52806453118E-09 3.61737788464E-09 3.70895221511E-09 3.80284475942E-09 3.89911420337E-09 3.99782071838E-09 4.09902599913E-09 4.20279330210E-09 4.30918748508E-09 4.41827504779E-09 4.53012417335E-09 4.64480477097E-09 4.76238851960E-09 4.88294891274E-09 5.00656130439E-09 5.13330295614E-09 5.26325308547E-09 5.39649291523E-09 5.53310572444E-09 5.67317690034E-09 5.81679399174E-09 5.96404676376E-09 6.11502725391E-09 6.26982982965E-09 6.42855124735E-09 6.59129071275E-09 6.75814994303E-09 6.92923323028E-09 7.10464750681E-09 7.28450241186E-09 7.46891036024E-09 7.65798661252E-09 7.85184934708E-09 8.05061973401E-09 8.25442201080E-09 8.46338356001E-09 8.67763498891E-09 8.89731021107E-09 9.12254653009E-09 9.35348472540E-09 9.59026914026E-09 9.83304777198E-09 1.00819723644E-08 1.03371985028E-08 1.05988857110E-08 1.08671975513E-08 1.11423017264E-08 1.14243701846E-08 1.17135792267E-08 1.20101096170E-08 1.23141466955E-08 1.26258804943E-08 1.29455058559E-08 1.32732225553E-08 1.36092354251E-08 1.39537544827E-08 1.43069950624E-08 1.46691779496E-08 1.50405295189E-08 1.54212818754E-08 1.58116730001E-08 1.62119468983E-08 1.66223537524E-08 1.70431500780E-08 1.74745988844E-08 1.79169698390E-08 1.83705394357E-08 1.88355911679E-08 1.93124157055E-08 1.98013110766E-08 2.03025828541E-08 2.08165443460E-08 2.13435167920E-08 2.18838295636E-08 2.24378203707E-08 2.30058354717E-08 2.35882298909E-08 2.41853676397E-08 2.47976219444E-08 2.54253754795E-08 2.60690206068E-08 2.67289596205E-08 2.74056049989E-08 2.80993796620E-08 2.88107172358E-08 2.95400623235E-08 3.02878707832E-08 3.10546100131E-08 3.18407592432E-08 3.26468098350E-08 3.34732655888E-08 3.43206430582E-08 3.51894718733E-08 3.60802950715E-08 3.69936694370E-08 3.79301658486E-08 3.88903696367E-08 3.98748809492E-08 4.08843151261E-08 4.19193030848E-08 4.29804917138E-08 4.40685442772E-08 4.51841408293E-08 4.63279786398E-08 4.75007726289E-08 4.87032558150E-08 4.99361797721E-08 5.12003151000E-08 5.24964519055E-08 5.38254002966E-08 5.51879908884E-08 5.65850753226E-08 5.80175267994E-08 5.94862406234E-08 6.09921347632E-08 6.25361504249E-08 6.41192526406E-08 6.57424308710E-08 6.74066996243E-08 6.91130990902E-08 7.08626957895E-08 7.26565832411E-08 7.44958826450E-08 7.63817435834E-08 7.83153447390E-08 8.02978946313E-08 8.23306323723E-08 8.44148284404E-08 8.65517854751E-08 8.87428390900E-08 9.09893587087E-08 9.32927484194E-08 9.56544478532E-08 9.80759330835E-08 1.00558717548E-07 1.03104352996E-07 1.05714430455E-07 1.08390581229E-07 1.11134477915E-07 1.13947835449E-07 1.16832412177E-07 1.19790010956E-07 1.22822480279E-07 1.25931715428E-07 1.29119659664E-07 1.32388305436E-07 1.35739695627E-07 1.39175924834E-07 1.42699140672E-07 1.46311545120E-07 1.50015395894E-07 1.53813007860E-07 1.57706754480E-07 1.61699069293E-07 1.65792447437E-07 1.69989447211E-07 1.74292691668E-07 1.78704870258E-07 1.83228740507E-07 1.87867129740E-07 1.92622936847E-07 1.97499134097E-07 2.02498768991E-07 2.07624966169E-07 2.12880929363E-07 2.18269943394E-07 2.23795376230E-07 2.29460681086E-07 2.35269398585E-07 2.41225158965E-07 2.47331684355E-07 2.53592791090E-07 2.60012392106E-07 2.66594499376E-07 2.73343226421E-07 2.80262790878E-07 2.87357517137E-07 2.94631839039E-07 3.02090302649E-07 3.09737569095E-07 3.17578417477E-07 3.25617747857E-07 3.33860584316E-07 3.42312078096E-07 3.50977510813E-07 3.59862297760E-07 3.68971991289E-07 3.78312284277E-07 3.87889013682E-07 3.97708164193E-07 4.07775871962E-07 4.18098428440E-07 4.28682284305E-07 4.39534053492E-07 4.50660517322E-07 4.62068628740E-07 4.73765516653E-07 4.85758490385E-07 4.98055044240E-07 5.10662862183E-07 5.23589822637E-07 5.36844003406E-07 5.50433686714E-07 5.64367364380E-07 5.78653743118E-07 5.93301749975E-07 6.08320537904E-07 6.23719491480E-07 6.39508232756E-07 6.55696627271E-07 6.72294790212E-07 6.89313092725E-07 7.06762168390E-07 7.24652919861E-07 7.42996525668E-07 7.61804447198E-07 7.81088435845E-07 8.00860540350E-07 8.21133114314E-07 8.41918823914E-07 8.63230655804E-07 8.85081925222E-07 9.07486284296E-07 9.30457730565E-07 9.54010615714E-07 9.78159654526E-07 1.00291993406E-06 1.02830692309E-06 1.05433648169E-06 1.08102487122E-06 1.10838876439E-06 1.13644525570E-06 1.16521187210E-06 1.19470658391E-06 1.22494781602E-06 1.25595445943E-06 1.28774588296E-06 1.32034194538E-06 1.35376300776E-06 1.38802994619E-06 1.42316416480E-06 1.45918760906E-06 1.49612277951E-06 1.53399274576E-06 1.57282116086E-06 1.61263227607E-06 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